flupoxam_CONF186_octanol

Title:	flupoxam_CONF186_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371871
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H14ClF5N4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
flupoxam_CONF186_octanol
Cl	0.936617	-5.007659	-0.578577
F	5.243909	0.988025	0.679842
F	3.616485	1.301479	-0.739334
F	3.666388	2.848340	1.587268
F	3.288726	1.061676	2.730602
F	1.873552	1.714477	1.239892
O	2.296078	-0.909998	0.295106
O	-6.039061	2.238752	0.886355
N	-2.574764	-0.298994	-0.137644
N	-3.773258	-0.444132	0.421572
N	-3.455071	1.685749	-0.157125
N	-6.294571	0.050465	1.411715
C	-1.718402	-1.421156	-0.242283
C	0.481635	-2.386092	-0.086655
C	-0.366717	-1.294040	0.038217
C	1.957005	-2.265035	0.164622
C	-2.391869	0.996645	-0.497073
C	-2.259665	-2.642359	-0.611428
C	-0.077670	-3.609712	-0.446164
C	3.662096	-0.709176	0.494278
C	-1.216211	1.558201	-1.165502
C	-1.431832	-3.746543	-0.699845
C	3.923717	0.781964	0.470947
C	-4.266743	0.766501	0.392760
C	-0.581990	0.902827	-2.220143
C	-0.746737	2.801379	-0.745415
C	3.167106	1.616300	1.526022
C	0.523302	1.476834	-2.826871
C	0.358718	3.371232	-1.357063
C	0.999887	2.707333	-2.393589
C	-5.618703	1.094110	0.921511
H	0.030320	-0.342401	0.360058
H	2.230509	-2.824999	1.069682
H	2.511800	-2.716874	-0.667834
H	-3.314635	-2.738321	-0.829423
H	4.012441	-1.131521	1.443123
H	4.264909	-1.162203	-0.304473
H	-1.842773	-4.707270	-0.979057
H	-0.954528	-0.046574	-2.582497
H	-1.241131	3.317191	0.067804
H	1.010576	0.962585	-3.644844
H	0.721477	4.333251	-1.019088
H	1.864880	3.151214	-2.869093
H	-5.904272	-0.877912	1.422453
H	-7.218664	0.181150	1.791520

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C19	1.732215
F2	C23	1.352407
F3	C23	1.352430
F4	C27	1.330773
F5	C27	1.331695
F6	C27	1.328454
O7	C16	1.402898
O7	C20	1.394993
O8	C31	1.219894
N9	C13	1.415469
N9	N10	1.330479
N9	C17	1.356953
N10	C24	1.307666
N11	C17	1.311803
N11	C24	1.343950
N12	C31	1.336523
N12	H45	1.007610
N12	H44	1.007141
C13	C15	1.386323
C13	C18	1.385846
C14	C16	1.501503
C14	C19	1.392593
C14	C15	1.388478
C15	H32	1.080202
C16	H33	1.098862
C16	H34	1.097697
C17	C21	1.464348
C18	H35	1.081523
C18	C22	1.382876
C19	C22	1.384497
C20	C23	1.514097
C20	H36	1.096095
C20	H37	1.098463
C21	C26	1.393690
C21	C25	1.394281
C22	H38	1.081586
C23	C27	1.543295
C24	C31	1.488187
C25	H39	1.082334
C25	C28	1.385378
C26	H40	1.082503
C26	C29	1.385957
C28	C30	1.388882
C28	H41	1.082113
C29	H42	1.082267
C29	C30	1.387893
C30	H43	1.082288

Solvation input


CPCM Dielectric	-0.04577356Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2061.57644227	Eh
Nuclear Repulsion	3388.16852820	Eh
Electronic Energy	-5449.74497047	Eh
One Electron Energy	-9574.16944105	Eh
Two Electron Energy	4124.42447058	Eh
Potential Energy	-4116.45113012	Eh
Kinetic Energy	2054.87468784	Eh
Virial Ratio	2.00326139
Dispersion correction	-0.024802758	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.58239	23.62547	2.04308
y	-4.95644	1.26195	-3.69449
z	-10.71207	10.44337	-0.26870
μ [Debye]			10.75262

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57644227	Eh
Final Single Point Energy	-2061.60124503
CPCM Dielectric	-0.04577356	Eh
Nuclear Repulsion	3388.1685282	Eh
Dispersion correction	-0.024802758	Eh

Report data

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